5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyrrolidin-2-one

• ChemBase编号: 347088
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C12(C3C(CN4C(=O)CCC4CCNCc4c(cc5c(c4)OCO5)Cl)CC2C=C3)CC1
• Canonical SMILES: O=C1CCC(N1CC1CC2C3(C1C=C2)CC3)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H29ClN2O3/c25-20-11-22-21(29-14-30-22)10-15(20)12-26-8-5-18-2-4-23(28)27(18)13-16-9-17-1-3-19(16)24(17)6-7-24/h1,3,10-11,16-19,26H,2,4-9,12-14H2
• InChIKey: PBISTRGZOAVDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04041008
• LogD (pH = 7.4): 1.552104
• Log P: 2.892587
• 摩尔折射率: 116.376 cm^3
• 极化性: 45.550808 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -2.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7